MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00268500

Type: Neutral
Formula: C₁₂H₁₀N₄O₂

SMILES:

O=C(Nc1ncccc1)C(=O)Nc1ncccc1

InChI:

InChI=1/C12H10N4O2/c17-11(15-9-5-1-3-7-13-9)12(18)16-10-6-2-4-8-14-10/h1-8H,(H,13,15,17)(H,14,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0615 kcal/mol

Physical Properties
Molecular Weight: 242.238 g/mol	logS: -1.68964	SlogP: 1.0538	Reactive groups: 0

Topological Properties
Globularity: 0.00126723	Sterimol/B1: 2.097	Sterimol/B2: 2.31178	Sterimol/B3: 3.1468
Sterimol/B4: 4.80075	Sterimol/L: 16.2289

Surface and Volume Properties
Accessible surface: 459.459	Positive charged surface: 294.126	Negative charged surface: 165.333	Volume: 219.25
Hydrophobic surface: 335.585	Hydrophilic surface: 123.874

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.